@MOLECULE 3-(4-methoxyphenyl)-2-propyn-1-yl alpha-d-mannopyranoside 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8205 2.9834 1.5226 O.3 1 UNL1111111111 -0.5467 2 C 3.8473 2.0119 1.3883 C.3 1 UNL1111111111 -0.0223 3 C 3.1790 0.8116 0.7144 C.3 1 UNL1111111111 0.0719 4 O 3.3684 1.0190 -0.6837 O.3 1 UNL1111111111 -0.4597 5 C 3.8560 -0.5283 1.0634 C.3 1 UNL1111111111 0.0449 6 O 3.6436 -0.7160 2.4450 O.3 1 UNL1111111111 -0.5509 7 C 3.1678 -1.6525 0.2588 C.3 1 UNL1111111111 0.0502 8 O 3.8314 -2.8606 0.5344 O.3 1 UNL1111111111 -0.5503 9 C 3.1870 -1.3397 -1.2488 C.3 1 UNL1111111111 0.0322 10 O 4.5048 -1.4654 -1.7345 O.3 1 UNL1111111111 -0.5412 11 C 2.6990 0.1058 -1.5130 C.3 1 UNL1111111111 0.2595 12 O 1.3297 0.0544 -1.2505 O.3 1 UNL1111111111 -0.4257 13 C 0.6595 1.3180 -1.3744 C.3 1 UNL1111111111 0.0112 14 C -0.7013 1.0320 -1.0278 C.1 1 UNL1111111111 -0.1142 15 C -1.8439 0.7560 -0.7297 C.1 1 UNL1111111111 -0.0480 16 C -3.1761 0.4502 -0.4080 C.ar 1 UNL1111111111 -0.0652 17 C -4.1927 1.3696 -0.7144 C.ar 1 UNL1111111111 -0.0653 18 C -5.5131 1.0747 -0.4174 C.ar 1 UNL1111111111 -0.2570 19 C -5.8129 -0.1550 0.1935 C.ar 1 UNL1111111111 0.2623 20 O -7.1417 -0.3105 0.4247 O.3 1 UNL1111111111 -0.3141 21 C -7.5633 -1.5279 1.0247 C.3 1 UNL1111111111 -0.2031 22 C -4.8159 -1.0779 0.5139 C.ar 1 UNL1111111111 -0.3021 23 C -3.4938 -0.7665 0.2084 C.ar 1 UNL1111111111 -0.0581 24 H 2.9365 3.4943 2.3472 H 1 UNL1111111111 0.3140 25 H 4.6335 2.4652 0.7528 H 1 UNL1111111111 0.1394 26 H 4.2596 1.7348 2.3741 H 1 UNL1111111111 0.1378 27 H 2.0873 0.7924 0.9544 H 1 UNL1111111111 0.1764 28 H 4.9527 -0.5084 0.8894 H 1 UNL1111111111 0.1319 29 H 2.9318 0.4837 -2.5303 H 1 UNL1111111111 0.1465 30 H 3.7332 -1.6738 2.6627 H 1 UNL1111111111 0.3392 31 H 2.1269 -1.8287 0.6223 H 1 UNL1111111111 0.1743 32 H 4.5938 -2.9817 -0.0789 H 1 UNL1111111111 0.3367 33 H 2.6063 -2.0881 -1.8271 H 1 UNL1111111111 0.1762 34 H 5.0348 -0.6691 -1.4896 H 1 UNL1111111111 0.3271 35 H 1.1320 2.0562 -0.6834 H 1 UNL1111111111 0.1694 36 H 0.7684 1.6810 -2.4189 H 1 UNL1111111111 0.1396 37 H -3.9335 2.3153 -1.1903 H 1 UNL1111111111 0.1593 38 H -2.6983 -1.4723 0.4483 H 1 UNL1111111111 0.1597 39 H -6.3142 1.7712 -0.6480 H 1 UNL1111111111 0.1741 40 H -5.0525 -2.0215 0.9936 H 1 UNL1111111111 0.1650 41 H -7.1377 -1.6389 2.0268 H 1 UNL1111111111 0.1357 42 H -8.6521 -1.3894 1.0839 H 1 UNL1111111111 0.1537 43 H -7.3213 -2.3819 0.3866 H 1 UNL1111111111 0.1355 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 25 1 5 2 26 1 6 3 4 1 7 3 5 1 8 3 27 1 9 4 11 1 10 5 6 1 11 5 7 1 12 5 28 1 13 6 30 1 14 7 8 1 15 7 9 1 16 7 31 1 17 8 32 1 18 9 10 1 19 9 11 1 20 9 33 1 21 10 34 1 22 11 12 1 23 11 29 1 24 12 13 1 25 13 14 1 26 13 35 1 27 13 36 1 28 14 15 3 29 15 16 1 30 16 17 ar 31 16 23 ar 32 17 18 ar 33 17 37 1 34 18 19 ar 35 18 39 1 36 19 20 1 37 19 22 ar 38 20 21 1 39 21 41 1 40 21 42 1 41 21 43 1 42 22 23 ar 43 22 40 1 44 23 38 1